8821
  -OEChem-10241503033D

 15 14  0     0  0  0  0  0  0999 V2000
    0.6791   -0.4358   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    1.4510    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550    0.3805    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762   -0.5142    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    0.2398   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.3613    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    1.0145   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594    1.0130    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    0.0783    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755   -1.1673    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -1.1659   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -1.8149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -1.0960    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.6854    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8821

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
11
17
19
7
35
8
12
2
23
14
18
3
22
29
26
34
24
15
30
5
16
25
13
4
6
9
10
33
31
28
27
21
20
32

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.28
5 0.71
6 -0.14
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000227500000001

> <PUBCHEM_MMFF94_ENERGY>
7.3552

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18341602767544823266
16714656 1 18413389843094096615
23552423 10 18188215277911648446
29004967 10 18337394940966944195
5460574 1 9295293836964590050

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
4.4
1.02
0.59
1.18
0.27
0
-1.12
0
-0.13
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
241.176

> <PUBCHEM_SHAPE_VOLUME>
84.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
